N-[2-(azepan-1-yl)ethyl]-N-methyl-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 857302
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C(=O)(C1c2c(CC1)cccc2)N(CCN1CCCCCC1)C
• Canonical SMILES: O=C(C1CCc2c1cccc2)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C19H28N2O/c1-20(14-15-21-12-6-2-3-7-13-21)19(22)18-11-10-16-8-4-5-9-17(16)18/h4-5,8-9,18H,2-3,6-7,10-15H2,1H3
• InChIKey: BNKADDWWRBAYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-methylindane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.017724307
• LogD (pH = 7.4): 1.5980079
• Log P: 3.1576648
• 摩尔折射率: 91.5568 cm^3
• 极化性: 35.55955 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4